FMODB ID: 2LK1R
Calculation Name: 2FBN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FBN
Chain ID: A
UniProt ID: Q8I4V8
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1503751.599778 |
---|---|
FMO2-HF: Nuclear repulsion | 1441368.069322 |
FMO2-HF: Total energy | -62383.530456 |
FMO2-MP2: Total energy | -62567.015739 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)
Summations of interaction energy for
fragment #1(A:22:ALA)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
1.81 | 3.759 | 0.097 | -0.617 | -1.429 | 0.002 |
Interaction energy analysis for fragmet #1(A:22:ALA)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 24 | LYS | 1 | 0.810 | 0.888 | 3.063 | 2.160 | 4.016 | 0.098 | -0.614 | -1.341 | 0.002 |
4 | A | 25 | SER | 0 | -0.025 | -0.010 | 5.241 | 0.453 | 0.546 | -0.001 | -0.003 | -0.088 | 0.000 |
5 | A | 26 | ILE | 0 | 0.092 | 0.027 | 8.605 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 27 | TYR | 0 | -0.013 | -0.002 | 9.598 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | ASP | -1 | -0.811 | -0.885 | 5.732 | -2.120 | -2.120 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | TYR | 0 | -0.017 | 0.004 | 7.631 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | THR | 0 | 0.019 | -0.015 | 10.156 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | ASP | -1 | -0.742 | -0.881 | 12.891 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | GLU | -1 | -0.833 | -0.905 | 15.252 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | GLU | -1 | -0.821 | -0.892 | 8.854 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | LYS | 1 | 0.821 | 0.930 | 12.671 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 35 | VAL | 0 | -0.005 | -0.002 | 14.149 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 36 | GLN | 0 | -0.084 | -0.046 | 13.594 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 37 | SER | 0 | 0.039 | -0.001 | 10.931 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 38 | ALA | 0 | 0.009 | 0.019 | 12.979 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 39 | PHE | 0 | -0.050 | -0.036 | 16.186 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 40 | ASP | -1 | -0.820 | -0.912 | 14.008 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 41 | ILE | 0 | 0.001 | 0.006 | 11.919 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 42 | LYS | 1 | 0.798 | 0.888 | 16.039 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 43 | GLU | -1 | -0.828 | -0.897 | 19.133 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 44 | GLU | -1 | -0.817 | -0.906 | 14.546 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 45 | GLY | 0 | 0.011 | 0.005 | 19.053 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 46 | ASN | 0 | -0.040 | -0.026 | 21.471 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 47 | GLU | -1 | -0.875 | -0.940 | 21.723 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 48 | PHE | 0 | -0.021 | 0.000 | 18.780 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 49 | PHE | 0 | -0.027 | -0.017 | 24.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 50 | LYS | 1 | 0.845 | 0.921 | 26.578 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 51 | LYS | 1 | 0.828 | 0.917 | 22.907 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 52 | ASN | 0 | -0.060 | -0.037 | 28.794 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 53 | GLU | -1 | -0.787 | -0.867 | 25.143 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 54 | ILE | 0 | -0.014 | -0.020 | 25.817 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 55 | ASN | 0 | -0.001 | -0.005 | 26.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 56 | GLU | -1 | -0.823 | -0.920 | 22.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 57 | ALA | 0 | -0.005 | -0.004 | 21.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 58 | ILE | 0 | -0.065 | -0.039 | 22.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 59 | VAL | 0 | -0.002 | 0.004 | 18.125 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 60 | LYS | 1 | 0.813 | 0.914 | 14.016 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 61 | TYR | 0 | -0.036 | -0.063 | 18.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 62 | LYS | 1 | 0.848 | 0.919 | 20.677 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 63 | GLU | -1 | -0.771 | -0.867 | 14.699 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 64 | ALA | 0 | -0.041 | -0.023 | 16.099 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 65 | LEU | 0 | -0.063 | -0.046 | 17.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 66 | ASP | -1 | -0.868 | -0.935 | 16.330 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 67 | PHE | 0 | -0.078 | -0.041 | 10.503 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 68 | PHE | 0 | -0.011 | -0.019 | 15.915 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 69 | ILE | 0 | -0.032 | 0.019 | 18.346 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 70 | HIS | 0 | -0.031 | -0.013 | 19.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 71 | THR | 0 | 0.007 | 0.000 | 19.188 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 72 | GLU | -1 | -0.947 | -0.989 | 22.005 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 73 | GLU | -1 | -0.968 | -0.983 | 24.856 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 74 | TRP | 0 | -0.065 | -0.030 | 17.932 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 75 | ASP | -1 | -0.892 | -0.952 | 24.333 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 76 | ASP | -1 | -0.827 | -0.902 | 23.243 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 77 | GLN | 0 | -0.029 | -0.026 | 25.325 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 78 | ILE | 0 | -0.012 | -0.004 | 23.832 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 79 | LEU | 0 | -0.015 | -0.015 | 19.387 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 80 | LEU | 0 | 0.012 | 0.015 | 22.763 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 81 | ASP | -1 | -0.862 | -0.930 | 25.351 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 82 | LYS | 1 | 0.878 | 0.945 | 21.356 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 83 | LYS | 1 | 0.899 | 0.962 | 21.855 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 84 | LYS | 1 | 0.906 | 0.956 | 22.952 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 85 | ASN | 0 | -0.082 | -0.059 | 25.652 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 86 | ILE | 0 | 0.022 | 0.026 | 19.461 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 87 | GLU | -1 | -0.824 | -0.918 | 23.330 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 88 | ILE | 0 | -0.045 | -0.017 | 24.887 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 89 | SER | 0 | -0.048 | -0.038 | 24.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 90 | CYS | 0 | 0.017 | 0.018 | 22.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 91 | ASN | 0 | -0.020 | -0.006 | 24.692 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 92 | LEU | 0 | -0.011 | -0.007 | 27.590 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 93 | ASN | 0 | -0.029 | -0.009 | 25.867 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 94 | LEU | 0 | 0.035 | 0.039 | 23.910 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 95 | ALA | 0 | -0.005 | 0.004 | 27.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 96 | THR | 0 | -0.045 | -0.023 | 31.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 97 | CYS | 0 | -0.019 | 0.005 | 27.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 98 | TYR | 0 | 0.052 | 0.020 | 26.894 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 99 | ASN | 0 | -0.013 | -0.018 | 32.062 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 100 | LYS | 1 | 0.892 | 0.965 | 32.493 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 101 | ASN | 0 | -0.033 | -0.033 | 30.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 102 | LYS | 1 | 0.878 | 0.956 | 34.039 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 103 | ASP | -1 | -0.794 | -0.871 | 32.112 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 104 | TYR | 0 | 0.046 | 0.003 | 34.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 105 | PRO | 0 | 0.048 | 0.028 | 35.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 106 | LYS | 1 | 0.847 | 0.917 | 29.206 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 107 | ALA | 0 | 0.009 | 0.007 | 31.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 108 | ILE | 0 | 0.007 | 0.002 | 33.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 109 | ASP | -1 | -0.824 | -0.875 | 29.743 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 110 | HIS | 0 | 0.026 | -0.012 | 25.956 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 111 | ALA | 0 | 0.028 | 0.008 | 30.761 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 112 | SER | 0 | -0.022 | -0.040 | 33.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 113 | LYS | 1 | 0.790 | 0.871 | 27.458 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 114 | VAL | 0 | 0.025 | 0.026 | 30.254 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 115 | LEU | 0 | -0.050 | -0.020 | 31.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 116 | LYS | 1 | 0.872 | 0.941 | 32.513 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 117 | ILE | 0 | 0.041 | 0.041 | 28.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 118 | ASP | -1 | -0.831 | -0.901 | 32.443 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 119 | LYS | 1 | 1.008 | 0.997 | 34.782 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 120 | ASN | 0 | -0.022 | -0.022 | 38.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 121 | ASN | 0 | 0.052 | 0.026 | 34.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 122 | VAL | 0 | 0.056 | 0.019 | 37.489 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 123 | LYS | 1 | 0.955 | 0.983 | 32.870 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 124 | ALA | 0 | 0.049 | 0.022 | 34.531 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 125 | LEU | 0 | -0.009 | 0.006 | 36.108 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 126 | TYR | 0 | -0.019 | -0.002 | 38.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 127 | LYS | 1 | 0.867 | 0.923 | 33.485 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 128 | LEU | 0 | 0.021 | 0.012 | 37.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 129 | GLY | 0 | 0.027 | 0.008 | 38.565 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 130 | VAL | 0 | -0.059 | -0.032 | 39.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 131 | ALA | 0 | 0.018 | 0.011 | 37.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 132 | ASN | 0 | 0.009 | -0.012 | 39.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 133 | MET | 0 | -0.033 | 0.005 | 42.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 134 | TYR | 0 | -0.089 | -0.059 | 41.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 135 | PHE | 0 | -0.015 | -0.005 | 39.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 136 | GLY | 0 | 0.031 | 0.025 | 42.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 137 | PHE | 0 | -0.039 | 0.005 | 41.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 138 | LEU | 0 | 0.013 | -0.008 | 45.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 139 | GLU | -1 | -0.758 | -0.865 | 48.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 140 | GLU | -1 | -0.837 | -0.930 | 44.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 141 | ALA | 0 | 0.001 | -0.003 | 44.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 142 | LYS | 1 | 0.946 | 0.958 | 45.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 143 | GLU | -1 | -0.914 | -0.948 | 47.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 144 | ASN | 0 | -0.057 | -0.028 | 42.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 145 | LEU | 0 | 0.018 | 0.003 | 43.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 146 | TYR | 0 | 0.014 | 0.022 | 46.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 147 | LYS | 1 | 0.921 | 0.970 | 44.155 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 148 | ALA | 0 | -0.001 | -0.009 | 43.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 149 | ALA | 0 | 0.012 | -0.011 | 44.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 150 | SER | 0 | -0.045 | -0.035 | 47.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | LEU | 0 | -0.068 | -0.020 | 43.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 152 | ASN | 0 | -0.013 | -0.010 | 42.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 153 | PRO | 0 | 0.078 | 0.050 | 46.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 154 | ASN | 0 | -0.003 | -0.014 | 48.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 155 | ASN | 0 | -0.043 | -0.012 | 43.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 156 | LEU | 0 | 0.050 | 0.014 | 46.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 157 | ASP | -1 | -0.842 | -0.903 | 42.598 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | ILE | 0 | -0.004 | -0.008 | 42.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | ARG | 1 | 0.898 | 0.950 | 45.304 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | ASN | 0 | 0.014 | 0.000 | 47.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | SER | 0 | -0.020 | -0.010 | 44.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | TYR | 0 | 0.003 | -0.002 | 46.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | GLU | -1 | -0.887 | -0.954 | 49.117 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 164 | LEU | 0 | -0.039 | -0.004 | 46.810 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 165 | CYS | 0 | -0.009 | -0.005 | 47.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 166 | VAL | 0 | 0.024 | 0.009 | 49.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 167 | ASN | 0 | -0.088 | -0.041 | 53.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 168 | LYS | 1 | 0.998 | 0.993 | 47.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 169 | LEU | 0 | -0.022 | 0.005 | 52.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 170 | LYS | 1 | 0.912 | 0.945 | 53.850 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 171 | GLU | -1 | -0.875 | -0.919 | 55.241 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 172 | ALA | 0 | 0.003 | -0.006 | 53.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 173 | ARG | 1 | 0.809 | 0.885 | 55.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 174 | LYS | 1 | 0.790 | 0.909 | 58.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |